GENERAL INFO
| Title: | difenoconazole_RR_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466425 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734532 |
| Cl2 | C27 | 1.732637 |
| O3 | C9 | 1.393982 |
| O3 | C10 | 1.430851 |
| O4 | C9 | 1.396478 |
| O4 | C12 | 1.419600 |
| O5 | C19 | 1.362707 |
| O5 | C22 | 1.376180 |
| N6 | C11 | 1.446802 |
| N6 | N7 | 1.345322 |
| N6 | C20 | 1.312998 |
| N7 | C21 | 1.293551 |
| N8 | C20 | 1.324565 |
| N8 | H45 | 1.013824 |
| N8 | C21 | 1.355962 |
| C9 | C11 | 1.530034 |
| C9 | C13 | 1.526711 |
| C10 | H28 | 1.092027 |
| C10 | C14 | 1.511370 |
| C10 | C12 | 1.535742 |
| C11 | H30 | 1.087890 |
| C11 | H29 | 1.087726 |
| C12 | H31 | 1.089005 |
| C12 | H32 | 1.094995 |
| C13 | C16 | 1.392702 |
| C13 | C15 | 1.392984 |
| C14 | H35 | 1.090890 |
| C14 | H34 | 1.090981 |
| C14 | H33 | 1.089810 |
| C15 | C17 | 1.386082 |
| C16 | C18 | 1.382165 |
| C16 | H36 | 1.081088 |
| C17 | H37 | 1.081650 |
| C17 | C19 | 1.387119 |
| C18 | C19 | 1.386958 |
| C18 | H38 | 1.081954 |
| C20 | H39 | 1.077772 |
| C21 | H40 | 1.076684 |
| C22 | C23 | 1.384362 |
| C22 | C24 | 1.387796 |
| C23 | C25 | 1.387360 |
| C23 | H41 | 1.082169 |
| C24 | C26 | 1.384769 |
| C24 | H42 | 1.082631 |
| C25 | C27 | 1.385285 |
| C25 | H43 | 1.081289 |
| C26 | H44 | 1.081262 |
| C26 | C27 | 1.387001 |
Solvation input
| CPCM Dielectric | -0.11774431Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14355400 | Eh |
| Nuclear Repulsion | 2749.81670506 | Eh |
| Electronic Energy | -4794.96025906 | Eh |
| One Electron Energy | -8247.81499331 | Eh |
| Two Electron Energy | 3452.85473425 | Eh |
| Potential Energy | -4084.16474029 | Eh |
| Kinetic Energy | 2039.02118629 | Eh |
| Virial Ratio | 2.00300260 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.32401 | 18.62459 | -9.69942 |
| y | -14.11836 | 16.41922 | 2.30086 |
| z | 4.04970 | -4.12211 | -0.07241 |
| μ [Debye] | 25.33880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.143554 | Eh |
| Dispersion correction | -0.02530812 | Eh |
| Final Single Point Energy | -2045.16886212 | Eh |
| CPCM Dielectric | -0.11774431 | Eh |
| Nuclear Repulsion | 2749.81670506 | Eh |
Report data
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